3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C24H22N2O7 — CID 26914374

About 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 26914374) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 26914374
• Molecular Formula: C24H22N2O7
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.14
• IUPAC Name: 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: COCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1
• InChI: InChI=1S/C24H22N2O7/c1-30-13-17-18(21(27)31-2)24(15-10-6-7-11-16(15)26-23(24)29)19(20(25)33-17)22(28)32-12-14-8-4-3-5-9-14/h3-11H,12-13,25H2,1-2H3,(H,26,29)/t24-/m1/s1
• InChIKey: QBENIHQTLQZUCY-XMMPIXPASA-N
• XLogP: 1.89
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The IUPAC name of 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 26914374) is 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

What is the SMILES notation for 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The canonical SMILES for 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1.

What is the InChIKey of 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The InChIKey is QBENIHQTLQZUCY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22N2O7/c1-30-13-17-18(21(27)31-2)24(15-10-6-7-11-16(15)26-23(24)29)19(20(25)33-17)22(28)32-12-14-8-4-3-5-9-14/h3-11H,12-13,25H2,1-2H3,(H,26,29)/t24-/m1/s1.

What are the key properties of 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 450.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 26914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).